1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C35H38N8O4 — CID 44541101

IUPAC1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCN(C)C1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
InChIInChI=1S/C35H38N8O4/c1-40(2)26-11-16-43(21-26)34(45)22-9-14-42(15-10-22)28-8-13-37-33-31(28)23(20-41(33)3)17-30-32(44)27-18-24(6-7-29(27)47-30)38-35(46)39-25-5-4-12-36-19-25/h4-8,12-13,17-20,22,26H,9-11,14-16,21H2,1-3H3,(H2,38,39,46)/b30-17-
InChIKeyIFLLAMPXDVHCSI-LQNQUEJISA-N
MW634.74 g/mol
LogP4.61
Rot. Bonds6

About 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 44541101) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID44541101
Molecular FormulaC35H38N8O4
Molecular Weight634.74 g/mol
Exact Mass634.30
IUPAC Name1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCN(C)C1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
InChIInChI=1S/C35H38N8O4/c1-40(2)26-11-16-43(21-26)34(45)22-9-14-42(15-10-22)28-8-13-37-33-31(28)23(20-41(33)3)17-30-32(44)27-18-24(6-7-29(27)47-30)38-35(46)39-25-5-4-12-36-19-25/h4-8,12-13,17-20,22,26H,9-11,14-16,21H2,1-3H3,(H2,38,39,46)/b30-17-
InChIKeyIFLLAMPXDVHCSI-LQNQUEJISA-N
XLogP4.61
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.74
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 44541101) is 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is CN(C)C1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1.
What is the InChIKey of 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is IFLLAMPXDVHCSI-LQNQUEJISA-N. The full InChI is InChI=1S/C35H38N8O4/c1-40(2)26-11-16-43(21-26)34(45)22-9-14-42(15-10-22)28-8-13-37-33-31(28)23(20-41(33)3)17-30-32(44)27-18-24(6-7-29(27)47-30)38-35(46)39-25-5-4-12-36-19-25/h4-8,12-13,17-20,22,26H,9-11,14-16,21H2,1-3H3,(H2,38,39,46)/b30-17-.
What are the key properties of 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 634.74 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[4-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44541101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).